Task 38596206
| Name | TYK2_A04_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND7430_3 |
| Workunit | 31552124 |
| Created | 24 Mar 2026, 11:12:48 UTC |
| Sent | 24 Mar 2026, 11:12:54 UTC |
| Report deadline | 29 Mar 2026, 11:12:54 UTC |
| Received | 24 Mar 2026, 11:16:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643181 |
| Run time | 1 min 56 sec |
| CPU time | 41 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 34,104.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 574.18 MB |
| Peak swap size | 9.88 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:14:14 (24920): wrapper (7.9.26016): starting
12:14:14 (24920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
12:14:16 (24920): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:14:16 (24920): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'X:\BOINC_DATA\02_9122\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'X:\BOINC_DATA\02_9122\slots\0\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "X:\BOINC_DATA\02_9122\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_DATA\02_9122\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN. For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
12:15:13 (24920): C:/Windows/system32/cmd.exe exited; CPU time 41.562500
12:15:13 (24920): app exit status: 0x16
12:15:13 (24920): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 965543 bytes.
Dumping objects ->
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Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835641} normal block at 0x000002B6632495A0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835630} normal block at 0x000002B663249450, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835619} normal block at 0x000002B663249A70, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835608} normal block at 0x000002B663249A00, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835577} normal block at 0x000002B664FAEC20, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835566} normal block at 0x000002B664FBD600, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835563} normal block at 0x000002B66323BD10, 8 bytes long.
Data: < Šc¶ > 00 00 8A 63 B6 02 00 00
{3834737} normal block at 0x000002B664FBE700, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000002B66323BC70, 8 bytes long.
Data: <Àõ"c¶ > C0 F5 22 63 B6 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002B663236C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002B663235860, 80 bytes long.
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{291} normal block at 0x000002B66324B080, 16 bytes long.
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{289} normal block at 0x000002B66324AFE0, 16 bytes long.
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{287} normal block at 0x000002B66324ADB0, 16 bytes long.
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{286} normal block at 0x000002B663244F00, 32 bytes long.
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{285} normal block at 0x000002B66324AD60, 16 bytes long.
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{283} normal block at 0x000002B66324AC20, 16 bytes long.
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{281} normal block at 0x000002B66324AF40, 16 bytes long.
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{280} normal block at 0x000002B66324ABD0, 16 bytes long.
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{279} normal block at 0x000002B66324AB30, 16 bytes long.
Data: <¨ #c¶ > A8 1D 23 63 B6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B663244CC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002B66324AEF0, 16 bytes long.
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{276} normal block at 0x000002B663231D80, 320 bytes long.
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{274} normal block at 0x000002B66324A2C0, 16 bytes long.
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{269} normal block at 0x000002B66324AD10, 16 bytes long.
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{266} normal block at 0x000002B66324AEA0, 16 bytes long.
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{263} normal block at 0x000002B66324A810, 16 bytes long.
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{262} normal block at 0x000002B663249760, 40 bytes long.
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{70} normal block at 0x000002B66323B3B0, 16 bytes long.
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{69} normal block at 0x000002B66323B590, 16 bytes long.
Data: <@é Ð÷ > 40 E9 0E D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B66323BDB0, 16 bytes long.
Data: <øW Ð÷ > F8 57 0B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002B66323BBD0, 16 bytes long.
Data: <ØW Ð÷ > D8 57 0B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002B66323C170, 16 bytes long.
Data: <P Ð÷ > 50 04 0B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B66323B860, 16 bytes long.
Data: <0 Ð÷ > 30 04 0B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B66323B360, 16 bytes long.
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{63} normal block at 0x000002B66323C0D0, 16 bytes long.
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{62} normal block at 0x000002B66323B540, 16 bytes long.
Data: <p Ð÷ > 70 04 0B D0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B66323BF40, 16 bytes long.
Data: < À Ð÷ > 18 C0 09 D0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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